K12Ag4As8CSe20O
Alexandria ALEXAlex-ID: agm006229846 · 空间群: P1 (#1)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC4D8E12F20_0_spg1
KAg3Se2 K5Ag2(AsSe3)3 KAsSe2 K4As2Se5 K2CO3 C
2024-08-25 00:18:01.868161
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006229846).
Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620
@article{Cavignac2026Alexandria,
author = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
and Marques, Miguel A. L.},
title = {{AI}-Driven expansion and application of the {A}lexandria database},
journal = {Journal of Physics: Materials},
year = {2026},
volume = {9},
number = {2},
pages = {025014},
doi = {10.1088/2515-7639/ae6620},
url = {https://doi.org/10.1088/2515-7639/ae6620}
}晶体结构 3D 渲染
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm006229846
data_agm006229846
_cell_length_a 9.40862
_cell_length_b 11.94680
_cell_length_c 13.24389
_cell_angle_alpha 90.15369
_cell_angle_beta 105.67228
_cell_angle_gamma 89.85034
_cell_volume 1433.30070
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K1 K 0.52143 0.27568 0.55524 1.00000
K2 K 0.44922 0.79654 0.91198 1.00000
K3 K 0.46684 0.69517 0.40815 1.00000
K4 K 0.52264 0.20373 0.06062 1.00000
K5 K 0.85211 0.84127 0.75732 1.00000
K6 K 0.14390 0.36425 0.70515 1.00000
K7 K 0.13048 0.12599 0.18813 1.00000
K8 K 0.84801 0.62638 0.29274 1.00000
K9 K 0.83168 0.23269 0.38462 1.00000
K10 K 0.14857 0.75484 0.10583 1.00000
K11 K 0.16682 0.74528 0.60383 1.00000
K12 K 0.83393 0.26796 0.88129 1.00000
Ag1 Ag 0.66082 0.98522 0.53202 1.00000
Ag2 Ag 0.32617 0.49556 0.96528 1.00000
Ag3 Ag 0.32367 0.00216 0.46252 1.00000
Ag4 Ag 0.66322 0.51511 0.03615 1.00000
As1 As 0.48660 0.09024 0.74565 1.00000
As2 As 0.52367 0.56886 0.75466 1.00000
As3 As 0.50960 0.91941 0.25257 1.00000
As4 As 0.48604 0.42294 0.24318 1.00000
As5 As 0.08098 0.05528 0.61279 1.00000
As6 As 0.91924 0.56018 0.89479 1.00000
As7 As 0.91706 0.93397 0.39878 1.00000
As8 As 0.08167 0.44692 0.11279 1.00000
C1 C 0.86732 0.06539 0.00657 1.00000
Se1 Se 0.81066 0.79954 0.49176 1.00000
Se2 Se 0.17982 0.31607 0.01050 1.00000
Se3 Se 0.17424 0.18351 0.50834 1.00000
Se4 Se 0.80173 0.69480 0.97885 1.00000
Se5 Se 0.86391 0.13832 0.64781 1.00000
Se6 Se 0.12711 0.65130 0.85640 1.00000
Se7 Se 0.12895 0.84636 0.35669 1.00000
Se8 Se 0.86450 0.36656 0.15037 1.00000
Se9 Se 0.49279 0.90987 0.66113 1.00000
Se10 Se 0.50582 0.40143 0.85428 1.00000
Se11 Se 0.50485 0.09108 0.35057 1.00000
Se12 Se 0.48030 0.60068 0.15092 1.00000
Se13 Se 0.71291 0.99573 0.93461 1.00000
Se14 Se 0.37048 0.52252 0.57624 1.00000
Se15 Se 0.36036 0.96574 0.08198 1.00000
Se16 Se 0.64916 0.45916 0.41147 1.00000
Se17 Se 0.26065 0.07685 0.79467 1.00000
Se18 Se 0.75552 0.55398 0.70778 1.00000
Se19 Se 0.75280 0.92516 0.21684 1.00000
Se20 Se 0.25008 0.42616 0.29201 1.00000
O1 O 0.19170 0.53214 0.59412 1.00000
